Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1585 |
1535 |
0.00 |
|
|
|
| 2 |
A1 |
716 |
694 |
0.00 |
|
|
|
| 3 |
A1 |
386 |
373 |
0.00 |
|
|
|
| 4 |
B1 |
158 |
153 |
0.00 |
|
|
|
| 5 |
B2 |
2154 |
2087 |
907.40 |
|
|
|
| 6 |
B2 |
1033 |
1001 |
509.47 |
|
|
|
| 7 |
B2 |
565 |
548 |
18.78 |
|
|
|
| 8 |
E |
1259 |
1219 |
266.34 |
|
|
|
| 8 |
E |
1259 |
1219 |
266.34 |
|
|
|
| 9 |
E |
612 |
593 |
18.43 |
|
|
|
| 9 |
E |
612 |
593 |
18.43 |
|
|
|
| 10 |
E |
550 |
533 |
0.61 |
|
|
|
| 10 |
E |
550 |
533 |
0.61 |
|
|
|
| 11 |
E |
78 |
76 |
0.02 |
|
|
|
| 11 |
E |
78 |
76 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5797.9 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5616.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.